(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol

C29H48O4Si — CID 57125516

IUPAC(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=C[C@H](O)C12CC4CC(CC(C4)C1)C2)OCCO3
InChIInChI=1S/C29H48O4Si/c1-27(2,3)34(4,5)33-25-13-22-17-29(31-8-9-32-29)18-24(22)23(25)6-7-26(30)28-14-19-10-20(15-28)12-21(11-19)16-28/h6-7,19-26,30H,8-18H2,1-5H3/t19?,20?,21?,22-,23+,24+,25+,26-,28?/m0/s1
InChIKeyNJHSGWVMHVPVGJ-LSHWBUBESA-N
MW488.79 g/mol
LogP6.30
Rot. Bonds5

About (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol

(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol (PubChem CID 57125516) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol
PubChem CID57125516
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Name(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=C[C@H](O)C12CC4CC(CC(C4)C1)C2)OCCO3
InChIInChI=1S/C29H48O4Si/c1-27(2,3)34(4,5)33-25-13-22-17-29(31-8-9-32-29)18-24(22)23(25)6-7-26(30)28-14-19-10-20(15-28)12-21(11-19)16-28/h6-7,19-26,30H,8-18H2,1-5H3/t19?,20?,21?,22-,23+,24+,25+,26-,28?/m0/s1
InChIKeyNJHSGWVMHVPVGJ-LSHWBUBESA-N
XLogP6.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol?
The IUPAC name of (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol (CID 57125516) is (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol?
The canonical SMILES for (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=C[C@H](O)C12CC4CC(CC(C4)C1)C2)OCCO3.
What is the InChIKey of (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol?
The InChIKey is NJHSGWVMHVPVGJ-LSHWBUBESA-N. The full InChI is InChI=1S/C29H48O4Si/c1-27(2,3)34(4,5)33-25-13-22-17-29(31-8-9-32-29)18-24(22)23(25)6-7-26(30)28-14-19-10-20(15-28)12-21(11-19)16-28/h6-7,19-26,30H,8-18H2,1-5H3/t19?,20?,21?,22-,23+,24+,25+,26-,28?/m0/s1.
What are the key properties of (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol?
(1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol has a molecular weight of 488.79 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-(1-adamantyl)prop-2-en-1-ol is sourced from PubChem (CID 57125516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).